PC-Compounds ::= { { id { id cid 3371116 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21 }, aid2 { 10, 8, 10, 22, 6, 9, 7, 19, 27, 6, 7, 11, 10, 12, 9, 13, 14, 15, 23, 16, 24, 17, 25, 18, 26, 16, 28, 29, 18, 30, 31, 20, 32, 33, 21, 34 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, triple, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 32631, 10, -4 } }, y { { -2595, 10, -3 }, { -2595, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { -26297, 10, -4 }, { -5603, 10, -4 }, { -595, 10, -3 }, { 405, 10, -3 }, { -21158, 10, -4 }, { -10742, 10, -4 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { -3215, 10, -3 }, { -1715, 10, -3 }, { 1525, 10, -3 }, { -32496, 10, -4 }, { 596, 10, -4 }, { 595, 10, -3 }, { -905, 10, -3 }, { 715, 10, -3 }, { -24279, 10, -4 }, { -7621, 10, -4 }, { 17973, 10, -4 }, { 24876, 10, -4 }, { 3215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 7, 8, 8, 9, 11, 12, 13, 14, 15, 17 }, aid2 { 8, 10, 6, 9, 7, 11, 10, 12, 9, 13, 14, 15, 16, 17, 18, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 476, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B20000000000000000000000000000000000000003060 80000000000000814000001E00100000000C08C1980430C082C00000E81B257254008200002102 000888812874980860B2C09591942008609400C8C8071C88808E00000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(propargylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H13N3O/c1-2-11-18-13-8-4-3-7-12(13)16-17(21)20 -15-10-6-5-9-14(15)19-16/h1,3-10,18H,11H2,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UUZSEUROZGKANE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.105862047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 535, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.105862047" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }